Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL122209

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCOC(=O)/C=C\[C@@]1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL122209
Phase Preclinical
Structure Type MOL
InChI Key IMTWWEPLAHMQFJ-UIKIISBNSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

317.3
MW (Da)
-0.70
ALogP
6
HBA
1
HBD
118.0
PSA (Ų)
0.41
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H15NO7S
MW 317.32
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 0.66

Activity Summary

IC50 8 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-lactamase
CHEMBL1255130
 IC50 6.43 6.43 370.0 1
Unchecked
CHEMBL612545
 IC50 6.34 5.595 460.0 2
Beta-lactamase
CHEMBL5633
 IC50 5.54 5.54 2900.0 1
Citrobacter freundii
CHEMBL612615
 IC50 5.4 5.4 4000.0 1
Enterobacter cloacae
CHEMBL349
 IC50 5.1 5.1 8000.0 1
Beta-lactamase
CHEMBL5031
 IC50 4.82 4.82 15000.0 1
Beta-lactamase
CHEMBL2026
 IC50 4.21 4.21 61000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-lactamase IC50 = 370.0 nM 6.43 Compound was tested for inhibition of Citrobacter freundii 1928, class C of Beta... 8809160
Unchecked IC50 = 460.0 nM 6.34 Compound was tested for inhibition of TEM-3, class A of beta-lactamases. 8809160
Beta-lactamase IC50 = 2900.0 nM 5.54 Compound was tested for inhibition of Bacillus licheniformis 749/C, class A of B... 8809160
Citrobacter freundii IC50 = 4000.0 nM 5.4 Compound was tested for inhibition of Citrobacter freundii 1928 in combination w... 8809160
Enterobacter cloacae IC50 = 8000.0 nM 5.1 Compound was tested for inhibition of Ent. cloacae 908R in combination with Ceft... 8809160
Unchecked IC50 = 14000.0 nM 4.85 Compound was tested for inhibition of TEM-1, class A of beta-lactamases. 8809160
Beta-lactamase IC50 = 15000.0 nM 4.82 Compound was tested for inhibition of Pseudomonas aeruginosa 18SH, class C of Be... 8809160
Beta-lactamase IC50 = 61000.0 nM 4.21 Compound was tested for inhibition of Escherichia coli AmpC, class C of Beta-lac... 8809160

Literature References

PubMed DOI Target Context # Activities
8809160 10.1021/jm9601967 Beta-lactamase 4
8809160 10.1021/jm9601967 Unchecked 4
8809160 10.1021/jm9601967 Enterobacter cloacae 1
8809160 10.1021/jm9601967 Citrobacter freundii 1
8809160 10.1021/jm9601967 Pseudomonas aeruginosa 1

Data from ChEMBL 36 via Core Engine